1-[4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 510429
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(c2c(ncn1)CCN(C(=O)CCCn1ncnc1)CC2)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(CC1)ncnc2N1CCCC1)CCCn1cncn1
• InChI: InChI=1S/C18H25N7O/c26-17(4-3-9-25-14-19-12-22-25)23-10-5-15-16(6-11-23)20-13-21-18(15)24-7-1-2-8-24/h12-14H,1-11H2
• InChIKey: FAZMSIDZMBAADX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(pyrrolidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 4-pyrrolidin-1-yl-7-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.58089775
• LogD (pH = 7.4): 0.6256854
• Log P: 0.62628776
• 摩尔折射率: 112.3369 cm^3
• 极化性: 37.07035 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.01
• LOG S: -3.11
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5